CID 101945279

Leukotriene a5

Structural Information

Molecular Formula
C20H28O3
SMILES
CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H]1[C@@H](O1)CCCC(=O)O
InChI
InChI=1S/C20H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h3-4,6-7,9-13,15,18-19H,2,5,8,14,16-17H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1
InChIKey
UPGVTUHMXWZYBQ-LVSGIGABSA-N
Compound name
4-[(2S,3S)-3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.20386 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.21114 179.8
[M+Na]+ 339.19308 185.7
[M-H]- 315.19658 182.2
[M+NH4]+ 334.23768 188.2
[M+K]+ 355.16702 178.9
[M+H-H2O]+ 299.20112 172.6
[M+HCOO]- 361.20206 197.9
[M+CH3COO]- 375.21771 207.0
[M+Na-2H]- 337.17853 179.2
[M]+ 316.20331 185.8
[M]- 316.20441 185.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.